OVITO Python modifier to change the particle type values to create a random solution of a given composition.
Python modifier for OVITO that changes the particle types in the whole data collection or a selected subset of particles to match a user-provided target concentration. The new particle types are distributed randomly to approximate a perfect random solution. The modifier can be installed either into OVITO Pro or the OVITO Python module Python module using pip.
| GUI name | Python name | Description | Default Value |
|---|---|---|---|
| Only selected | only_selected |
Apply the modifier only to the selected particles. | False |
| Concentrations | concentrations |
List defining the target concentrations. Their sum has to be equal to 1. | [0.5, 0.5] |
| Seed | seed |
Starting value for the random number generation. | 1323 |
- All examples rely on fcc.lmp as input structure.
- Example 01 loads the structure file and changes its composition from purely type 1 to a random solid solution containing 3 types with concentrations of 0.25, 0.5, and 0.25, respectively.
- Example 02 loads the same structure file, selects all atoms with a relative position < 0.5 and changes the composition of the selected atoms from type 1 to a random solid solution containing 3 types with concentrations of 0.25, 0.5, and 0.25, respectively. The overall sample composition will not match these concentrations as the unselected region will still be of type 1.
- The following two figures show the same two examples in the OVITO Pro GUI.
-
OVITO Pro integrated Python interpreter:
ovitos -m pip install --user git+https://github.com/ovito-org/GenerateRandomSolution.gitThe
--useroption is recommended and installs the package in the user's site directory. -
Other Python interpreters or Conda environments:
pip install git+https://github.com/ovito-org/GenerateRandomSolution.git
- Tested on OVITO 3.9.1
- Daniel Utt ([email protected])